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PUBCHEM-ZINC05286604

MMsINC code: MMs03233713

Type: Neutral
Formula: C3H4N2O
SMILES:   On1ccnc1
InChI:   InChI=1/C3H4N2O/c6-5-2-1-4-3-5/h1-3,6H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.83193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.078 g/mol  logS: 0.39644  SlogP: 0.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214156  Sterimol/B1: 2.097  Sterimol/B2: 2.24574  Sterimol/B3: 3.42767
  Sterimol/B4: 3.50592  Sterimol/L: 7.79135 
 
 Surface and Volume Properties
  Accessible surface: 233.384  Positive charged surface: 162.188  Negative charged surface: 71.1962  Volume: 77.75
  Hydrophobic surface: 128.496  Hydrophilic surface: 104.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03233714
PUBCHEM-ZINC05286604